ethyl 1-cyanocyclopropane-1-carboxylate

• ChemBase ID: 60092
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: C1CC1(C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CC1)C#N
• InChI: InChI=1S/C7H9NO2/c1-2-10-6(9)7(5-8)3-4-7/h2-4H2,1H3
• InChIKey: FDZLCIITHLSEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-cyanocyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl 1-cyanocyclopropane-1-carboxylate
• Synonyms: Ethyl 1-cyano-1-cyclopropanecarboxylate; ethyl 1-cyanocyclopropane-1-carboxylate; Ethyl 1-cyanocyclopropanecarboxylate; 1-氰基-环丙基羧酸乙酯

Database IDs

• CAS Number: 1558-81-2
• MDL Number: MFCD00040159
• PubChem SID: 162025833; 24878658
• PubChem CID: 380810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.86480826
• LogD (pH = 7.4): 0.86480826
• Log P: 0.86480826
• Molar Refractivity: 34.7581 cm^3
• Polarizability: 13.552193 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 217 °C(lit.)
• Density: 1.077 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.445(lit.)
• Hydrophobicity(logP): 0.218

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%
• Linear Formula: NCC3H4CO2C2H5

DETAILS

Sigma Aldrich - 543055

Packaging
1, 5 g in glass bottle